CID 3064976

2,6-dimethyl-4-(hexahydro-1h-azepin-1-yl)-3-pyridinecarbonitrile 1-oxide

Structural Information

Molecular Formula
C14H19N3O
SMILES
CC1=CC(=C(C(=[N+]1[O-])C)C#N)N2CCCCCC2
InChI
InChI=1S/C14H19N3O/c1-11-9-14(13(10-15)12(2)17(11)18)16-7-5-3-4-6-8-16/h9H,3-8H2,1-2H3
InChIKey
GZMIDKKFNLGZJS-UHFFFAOYSA-N
Compound name
4-(azepan-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.15282 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.16010 160.8
[M+Na]+ 268.14204 172.5
[M+NH4]+ 263.18664 164.9
[M+K]+ 284.11598 165.7
[M-H]- 244.14554 157.6
[M+Na-2H]- 266.12749 163.9
[M]+ 245.15227 160.8
[M]- 245.15337 160.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.